Synthesis, characterization of C-N functionalized pyrazolone scaffolds as potent antimicrobial, larvicidal agent with DFT calculations, molecular docking, molecular dynamic stimulation studies and PASS analysis
摘要
In our research, we are reporting the synthesis of new analogues of pyrazolone without a catalyst to obtain a product with a good yield. The theoretical study of pyrazolone scaffolds was done using the 6–311 + + G(d,p) basis set in Gaussian 09 software. Different parameters obtained were used to study the molecular properties of the compound. The antimicrobial activity associated with all the pyrazolone derivatives showed mild activity towards E. coli, S. typhi and P. aeruginosa while showing excellent microbial activity against S. aureus. The compounds were found to show excellent and promising antifungal activity against Candida albicans. The synthesised compounds were evaluated for potent larvicidal activity against Hypena scabra in a concentration range between 5 and 10 ppm. To determine binding affinity and interactions of protein and ligand interactions, we have performed molecular docking using AutoDock Vina software and visualised it in PyMOL software. We have adopted Ligplot + , DIMPLOT interactions and antibody-antigen interactions to study protein–ligand interactions as hydrogen bonds and non-bonded contacts in 2-dimensional diagrams. To study the deformability of proteins, we have performed molecular dynamics stimulation using the iMODS online platform. We have adopted the use of the PASS web-based application to explore the biological activity spectrum of compounds based on structures.